BASIC ENERGY SCIENCES Serving the Present, Shaping the Future

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Office of Basic Energy SciencesOffice of
ScienceU.S. Department of Energy
Basic Energy Sciences Program
Dr. Patricia M. Dehmer Director, Office of Basic
Energy Sciences Office of Science U.S. Department
of Energy 27 February 2004 House Science
Committee
http//www.sc.doe.gov/bes/
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Five Investment Drivers

• Science that addresses the DOE missions
• Science that advances our understanding of the
  natural world
• Enabling tools the scientific user facilities
  and other unique instruments for the Nation
• Stewardship of DOE-owned research institutions
• Workforce development and the Nations
  universities

Challenge Maintain balance among these five
hungry beasts, each demanding immediate care and
feeding.
The mission of the Basic Energy Sciences program
is to foster and support fundamental research to
expand the scientific foundations for new and
improved energy technologies and for
understanding and mitigating the environmental
impacts of energy use. As part of its mission,
BES plans, constructs, and operates major
scientific user facilities to serve the Nations
researchers.
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Overview

• Mission challenges
• Energy challenges recently were updated in the
  BESAC workshop report Basic Research Needs for a
  Secure Energy Future, which described 37 proposed
  research directions (PRDs). BES already had
  ongoing work in most PRDs, and the report helped
  put this work in context and plan for future
  portfolio growth and evolution.
• Research underpinning the hydrogen economy, which
  was described in several PRDs, was the subject of
  the first follow-on workshop report Basic
  Research Needs for the Hydrogen Economy. This
  report is the basis for an FY 2005 budget
  request.
• Other possible topics for near-term workshops
  include
• Materials for solar energy conversion
• Direct solar energy conversion to stored fuels
• Materials sciences for advanced energy systems
  (i.e., fission, fusion) and other select
  materials problems
• Efficient, benign chemistry and materials
  synthesis and processing
• Fundamental science challenges to address the
  mission
• The ultrasmall Science at the nanoscale the
  length scale where materials properties and
  functionality develop. Understanding,
  prediction, and control at the nanoscale will
  advance every research area of BES.
• The ultrafast Science at femtosecond and
  shorter timescales the time scale where
  chemistry happens
• Complexity Science of systems that exhibit
  emergent properties not anticipated from an
  understanding of the components i.e., systems
  that challenge the notion that the whole is the
  sum of the parts
• Theory, modeling, and simulation (TMS) Science
  explained, predicted, and simulated
• Enabling tools the major scientific user
  facilities and other unique instruments
• Scientific user facilities for the Nation
• Facilities that provide the fundamental probes of
  matter photons, neutrons, and electrons for
  materials characterization

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Can we UNDERSTAND, PREDICT, and CONTROL the world
around us?i.e., Can we control materials
properties and transformations?
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Recent BESAC BES Activities

• Science that addresses the DOE mission
• Science that advances our understanding of the
  natural world
• Enabling tools scientific user facilities for
  the Nation

Plus specialized workshops each year, usually
with participation of the DOE technology offices
Plus specialized workshops each year
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Examples of Basic Research ? Applications
Strong, Tough, Creep-Resistant Ceramics
Nuclear-Friendly Materials
Grain boundary films as thin as 1 nm affect
mechanical properties of ceramics. Synthesis of
ABC-SiC 3 aluminum, boron, carbon
crystallizes the grain boundary films.
crystalline grain boundary film
Rechargeable Thin-Film Lithium Batteries
Revolutionary solid electrolyte (lithium
phosphorus oxynitride) is used in rechargeable
batteries that are 1/2 the thickness of plastic
wrap. These batteries are used in medical and
consumer devices, smart credit cards, miniature
hazardous materials monitors, and memory backup
power reservoirs.
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Examples of Basic Research ? Applications
Computer simulation of positive ion channeling
Ion implanted titanium artificial hip prostheses

• Computer simulations predicted that ions, moving
  through a crystal, follow channels between the
  rows of atoms enabling penetration depths well
  into the crystal structure.
• Experiments verified the phenomenon leading to
  the exploitation of ion beam interactions with
  materials, including ion scattering, e. g.,
  Rutherford Back Scattering, to probe structural
  disorder ion beam modification to alter the
  properties of materials, particularly surface
  hardness and ion implantation, to synthesize
  materials with unusual or otherwise unattainable
  compositions.

• Both ion implantation and Rutherford Back
  Scattering are extensively used in the
  manufacturing and processing electronic materials
  and components ion implantation is used in
  several separate processing steps in chip
  fabrication the original computer code MARLOWE,
  is still used widely to simulate the processing
  effects of ion implantation.
• Ion beam modification is used to improve the
  tribological characteristics of numerous
  materials and components it is used exclusively
  to treat titanium-based artificial prostheses for
  joint replacements.

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
The FY 2005 budget
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The Office of Science FY 05 Budget Request
U.S. Department of Energy
Office of Science
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BES FY 2005 Budget Highlights

• Nanoscale Science, Engineering, and Technology
  (209M, 8M)
• All five Nanoscale Science Research Centers are
  in construction, with commissioning beginning in
  FY 2006
• Linac Coherent Light Source X-Ray Free Electron
  Laser A new window on nature (54M, 45M)
• Stop-action pictures of chemical reaction
  dynamics to enable development of new catalysts
  and chemical processes.
• Detailed structural studies of single
  macromolecules and their reactions, providing a
  revolutionary experimental tool for chemists,
  biologists, and materials scientists.
• Science in support of the Presidents Hydrogen
  Initiative (29M, 21M)
• Science to bridge the enormous gap between
  state-of-the-art capabilities and the
  requirements that will allow hydrogen to be
  competitive with todays energy technologies

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Science that addresses the DOE mission
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The Energy Problem

• Fossil fuels provide about 85 of the worlds
  energy. Although reserves are adequate for the
  next 50 to 100 years, there are two reasons to
  seek alternative energy sources now
• The largest reserves of one of the most important
  fossil fuels, petroleum, reside outside the U.S.
  in politically unstable regions of the world.
• The production and release of carbon dioxide into
  the atmosphere pose the risk of global warming.
• All of the alternatives to fossil fuels, even
  when summed together, today make at best marginal
  contributions to energy production.
• The BESAC report highlighted 37 proposed research
  directions, most of which already were
  represented in the BES portfolio of activities

Workshop October 21-25, 2002 Report March
2003 .
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Basic Research for Hydrogen Production, Storage,
and UseMay 13-15, 2003

• Workshop Chair Millie Dresselhaus (MIT)
• Associate Chairs George Crabtree (ANL)
• Michelle Buchanan (ORNL)

Breakout Sessions Hydrogen Production Tom
Mallouk, PSU Laurie Mets, U. Chicago Hydrogen
Storage and Distribution Kathy Taylor, GM
(retired) Puru Jena, VCU Fuel Cells and Novel
Fuel Cell Materials Frank DiSalvo, Cornell
Tom Zawodzinski, CWRU
Pre-Workshop Briefings by EERE Hydrogen
Storage JoAnn Milliken Fuel Cells Nancy
Garland Hydrogen Production Mark Paster
Charge To identify fundamental research needs
and opportunities in hydrogen production,
storage, and use, with a focus on new, emerging
and scientifically challenging areas that have
the potential to have significant impact in
science and technologies. Highlighted areas will
include improved and new materials and processes
for hydrogen generation and storage, and for
future generations of fuel cells for effective
energy conversion.
Workshop Plenary Session Speakers Steve Chalk
(DOE-EERE) -- overview George Thomas (SNL-CA) --
storage Scott Jorgensen (GM) -- storage Jae
Edmonds (PNNL) -- environmental Jay Keller
(SNL-CA) hydrogen safety
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Basic Research Needs for the Hydrogen Economy

• There exists an enormous gap between present
  state-of-the-art capabilities and requirements
  that will allow hydrogen to be competitive with
  todays energy technologies
• Production 9M tons ? 40M tons (vehicles)
• Storage 4.4 MJ/L (10K psi gas) ? 9.72 MJ/L
• Fuel cells 3,000/kW ? 35/kW (gasoline engine)
• Major RD efforts will be required
• Simple improvements of todays technologies will
  not meet requirements
• Technical barriers can be overcome only with high
  risk/high payoff basic research
• Research is highly interdisciplinary, requiring
  chemistry, materials science, physics, biology,
  engineering, nanoscience, computational science.
• Basic and applied research should couple
  seamlessly.

Workshop May 13-15, 2003 Report Summer 2003
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Priority Research Areas in Hydrogen Production
Bio- and Bio-inspired H2 Production Biological
enzyme catalysis nanoassemblies bio-inspired
materials and processes Nuclear and
Solar Thermal Hydrogen Thermodynamic data and
modeling novel materials membranes and catalysts
Fossil Fuel Reforming Catalysis membranes
theory and modeling nanoscience Solar
Photoelectrochemistry/Photocatalysis Understandin
g physical mechanisms novel materials theory
and modeling stability of materials
Synthetic catalysts for water oxidation and
hydrogen activation
Ni surface-alloyed with Au to reduce carbon
poisoning
High T operation places severe demands on reactor
design and on materials
Dye-Sensitized solar cells
Source BES Hydrogen Workshop Report
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Priority Research Areas in Hydrogen Storage
Novel and Nanoscale Materials
Li, Nature 1999
Neutron imaging of hydrogen
Cup-stacked carbon nNanofiber
Nanoporous inorganic-organic compounds
Complex metal hydrides can be recharged on board
the vehicles
Theory and Modeling To Understand Mechanisms,
Predict Property Trends, Guide Discovery of New
Materials
H Adsorption in nanotube array
Chemical hydrides will need off-board regeneration
Source BES Hydrogen Workshop Report
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Hydrogen Storage Candidates
Total density of storage product
0.071 gm cm-3
Based on Schlapbach and Zuttel, 2001
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Priority Research Areas in Fuel Cells
Electrocatalysts and Membranes Non-noble metal
catalysts designed triple-percolation
electrodes Low temperature fuel cells
Higher temperature membranes degradation
mechanisms tailored nanostructures Solid
Oxide Fuel Cells Theory, modeling, and
simulation new materials novel synthesis
in-situ diagnostics
Controlled design of triple percolation nanoscale
networks ions, electrons, and porosity for gases
Source BES Hydrogen Workshop Report
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BES Plans for a Solicitation for Research
inSupport of the Presidents Hydrogen Fuel
Initiative

• Approximately 21.5 million will be awarded in FY
  2005, pending appropriations.
• A solicitation will request preapplications for
  innovative basic research proposals to establish
  the scientific basis that underpins the physical,
  chemical, and biological processes governing the
  interaction of hydrogen with materials. We seek
  to support outstanding fundamental research
  programs to ensure that discoveries and related
  conceptual breakthroughs from basic research will
  provide a solid foundation for the innovative
  design of materials and processes to usher in
  hydrogen as the clean and sustainable fuel of the
  future.
• Five high-priority research directions,
  encompassing both short-term showstoppers and
  long-term grand challenges, will be the focus of
  the solicitation. They are
• Novel Materials for Hydrogen Storage
• Membranes for Separation, Purification, and Ion
  Transport
• Design of Catalysts at the Nanoscale
• Solar Hydrogen Production
• Bio-Inspired Materials and Processes

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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Science that advances our understanding of the
natural world
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The Scale of Things Nanometers and More
Things Natural
Things Manmade
1 cm 10 mm
10-2 m
Head of a pin 1-2 mm
The Challenge
1,000,000 nanometers
10-3 m
1 millimeter (mm)
MicroElectroMechanical (MEMS) devices 10 -100 mm
wide
Microwave
0.1 mm 100 mm
10-4 m
Human hair 60-120 mm wide
0.01 mm 10 mm
Microworld
10-5 m
Pollen grain
Red blood cells
Infrared
Red blood cells with white cell 2-5 mm
Zone plate x-ray lensOuter ring spacing 35 nm
1,000 nanometers
10-6 m
1 micrometer (mm)
Visible
Fabricate and combine nanoscale building blocks
to make useful devices, e.g., a photosynthetic
reaction center with integral semiconductor
storage.
0.1 mm 100 nm
10-7 m
Ultraviolet
Self-assembled, Nature-inspired structureMany
10s of nm
0.01 mm 10 nm
Nanoworld
10-8 m
10 nm diameter
Nanotube electrode
ATP synthase
10-9 m
1 nanometer (nm)
Carbon buckyball 1 nm diameter
Soft x-ray
Carbon nanotube 1.3 nm diameter
DNA 2-1/2 nm diameter
10-10 m
0.1 nm
Quantum corral of 48 iron atoms on copper
surface positioned one at a time with an STM
tip Corral diameter 14 nm
Atoms of silicon spacing tenths of nm
Office of Basic Energy Sciences Office of
Science, U.S. DOE Version 10-07-03, pmd
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Ultrafast Poster Under Construction
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Complex systems Understanding collective,
cooperative, and adaptive phenomena and emergent
behavior
High-temperature superconductivity
Interactions among individual components can lead
to coherent behavior that can be described only
at higher levels than those of the individual
units. This can produce remarkably complex and
yet organized behavior.
Magnetism in materials

• Electrons interacting with each other and the
  host lattice in solids give rise to magnetism and
  superconductivity.
• Chemical constituentsinteracting in solution
  give rise to complexpattern formation
  andgrowth.
• Living systems self assemble their
  owncomponents, self repair them as necessary,
  and reproduce they sense and respond to even
  subtle changes in their environments.
•  

Collective effects and emergent behavior in
inorganic systems
Oscillatory chemical reactions
Patterning in living systems using templates,
scaffolds, catalysts, oscillatory chemical
reactions, and more and emergent functionality
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Fundamental Challenges in Condensed Matter and
Materials Physics, Chemistry, and Biosciences
Require Theory, Modeling, and Simulation
Office of Basic Energy Sciences
Combustion turbulence modeling
Vortices in a superfluid
Semiconductor-liquid interface
C-H bond activation reaction
Cs ion transport
Atomic hydrogen ionization
Waveguide optics
Crystal structure for C36 solid
Two spheres mixing in a stream
Gold nanowire
Magnetic moments in materials
Binary alloy solidification
Clay-mineral geochemistry
Complex fluids
Nanoparticles binding in solution
Na counterion mobility in DNA
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Solvation in supercritical water
Turbulent flame
Dissociation of ketene
Electric field in a 2D photonic crystal waveguide
Uranyl in aqueous solution
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BASIC ENERGY SCIENCES -- Serving the Present,
Shaping the Future
Enabling tools the scientific user facilities
and other unique instruments for the Nation
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BES Scientific User Facilities
Advanced Photon Source
Electron Microscopy Center for Materials Research
Materials Preparation Center
Center for Microanalysis of Materials
Center for Nanoscale Materials
Advanced Light Source
Intense Pulsed Neutron Source
Center for Functional Nanomaterials
National Center for Electron Microscopy
National Synchrotron Light Source
Molecular Foundry
Stanford Synchrotron Radiation Lab
Spallation Neutron Source
Center for Nanophase Materials Sciences
Linac Coherent Light Source
Combustion Research Facility
Shared Research Equipment Program
Los Alamos Neutron Science Center
High-Flux Isotope Reactor
Center for Integrated Nanotechnologies
Pulse Radiolysis Facility

• 4 Synchrotron Radiation Light Sources
• Linac Coherent Light Source (PED)
• 4 High-Flux Neutron Sources (SNS under
  construction)
• 4 Electron Beam Microcharacterization Centers
• 5 Nanoscale Science Research Centers (PED and
  construction)
• 2 Special Purpose Centers

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X-ray, Neutron, and Electron Scattering

• Atoms are too small to be imaged directly, so we
  employ diffraction and scattering techniques to
  indirectly image the atoms. The most widely
  used probes are x-rays, neutrons, and electrons.
• The BES facilities serve thousands of scientists
  annually. These facilities represent the largest
  such collection operated by a single organization
  in the world.

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BES Facilities for X-ray and Neutron Scattering
Advanced Photon Source
Advanced Light Source
National Synchrotron Light Source
Intense Pulsed Neutron Source
Stanford Synchrotron Radiation Laboratory
Spallation Neutron Source
High-Flux Isotope Reactor
Manuel Lujan Jr. Neutron Scattering Center
Linac Coherent Light Source
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Number of Light Source Users by Discipline
The number of researchers using the light sources
is expected to reach gtgt10,000 annually when
beamlines are fully instrumented.
Who funds the light sources? The Basic Energy
Sciences program provides complete support for
the operations of the facilities. Furthermore,
BES continues as the dominant supporter of
research in the physical sciences, providing as
much as 85 of all federal funds for beamlines,
instruments, and PI support. Many other
agencies, industries, and private sponsors
provide support for instrumentation and research
in specialized areas such as protein
crystallography.
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BES Light Sources User Institutions
One half of the light source users come from
academia.
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BES Light Sources Summary Stats for FY 2003
The facilities operate very reliably and close to
the maximum number of hours.
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Evolution of Machines for Synchrotron Radiation
XFELs Another gt10 billion increase in peak
brilliance
3rd generation synchrotron sources
?
?
A rate of increase greater than that of computer
storage density
1 trillion
?
?
?
?
?
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SPEAR 3 Dedication, January 29, 2004
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X-ray Sources

• 2nd and 3rd generation Synchrotron Radiation (SR)
  light sources are todays workhorses. About 150
  beamlines are operational with the capability of
  adding about 50 more at the new sources (ALS,
  APS). The number of users should reach 10,000.
• The long pulse length hundreds of picoseconds
  of 2nd and 3rd generation sources limits their
  usefulness for the study of fast processes.
  Sources that are much more intense and have
  shorter pulse lengths hold the promise for
  remarkable new discoveries.
• X-ray Free Electron Lasers (XFELs) can achieve
  extreme peak brightness and ultrashort pulse
  lengths.

X-Ray FELs
Initial
Future
Peak Brightness Phot./(s mrad2 mm2
0.1bandw.)
3rd Gen. SR
SPPS
2nd Gen. SR
Future
Initial
Laser Slicing
FWHM X-Ray Pulse Duration ps
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The Linac Coherent Light Source (LCLS)

• The LCLS is a proposed x-ray free electron laser
  (FEL) for FEL physics in the hard x-ray regime
  and for studies of structure and function of
  chemical, physical, and biological systems.
• The main components of the LCLS are a
  photocathode RF-gun to create the electron beam,
  the last 1 km of the SLAC linac, two bunch
  compressors, a 100-m long undulator, x-ray
  optics, and experimental stations.

• Justification of Mission Need (CD-0) approved
  June 2001
• Preliminary Baseline Range (CD-1) approved
  September 2002
• Long-lead Procurement Baseline (CD-2a) was
  approved July 2003
• Optimum schedule has commissioning in FY 2008.

• Time averaged brightness2-4 orders of magnitude
  greater than 3rd generation sources
• Peak brightness 10 orders of magnitude greater
  than 3rd generation sources
• 230 fs pulses initially with much shorter to be
  developed
• Transversely coherent radiation

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The Linac Coherent Light Source (LCLS)

• The LCLS will provide the means to directly
  observe how the fundamental properties of
  materials change as their constituent atoms move
  and how the clouds of electrons that glue atoms
  together shift and flow in response.
• This brightness of LCLS is so great that the
  structure of individual single molecules or small
  clusters of molecules could be determined.
  When perfected, this new approach would enable
  biologists to make complete structural
  determination of macromolecules that cannot be
  coaxed into forming periodic arrays known as
  crystals (the basis for almost all work today in
  this area).
• The LCLS will contribute remarkable advances by
  x-ray imaging other forms of nanostructured
  materials that are becoming increasingly
  important in science and technology.

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Evolution of Machines for Neutron Beams
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The Spallation Neutron Source (SNS)

• The SNS will begin operation in 2006 and will be
  the worlds leading facility for neutron
  scattering. At 1.4 MW it will have a power 8x
  ISIS, the worlds leading pulsed spallation
  source. The peak flux will be 20-100x that of
  Institute Laue Langevin (ILL).

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SNS Project Status at November 2003 Lehman
Review

• On schedule and within budget
• 75 complete overall
• - 97 of RD
• - 93 of design
• - 69 of technical hardware
• - 79 of conventional construction
• - 44 of installation
• Cumulative variances are minor
• CPI 1.00, SPI 0.99
• Contingency remaining is 30.0M based on
  Estimate-at-Completion.
• Over 95 of significant procurements have been
  awarded.
• Front End commissioned ongoing installation of
  Linac, Ring and Target components Linac
  commissioning has begun.
• Site utilities are operational.

Aerial, February 2004
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BES National User Facilities for Nanoscale
ScienceFacilities (under Construction) for the
Synthesis, Characterization, and Study of
Nanoscale Materials
Center for Functional Nanomaterials (Brookhaven
National Laboratory)
Molecular Foundry (Lawrence Berkeley National
Laboratory)
Center for Nanoscale Materials (Argonne National
Laboratory)
Center for Integrated Nanotechnologies (Sandia
Los AlamosNational Labs)
Center for Nanophase Materials Sciences (Oak
Ridge National Laboratory)
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Molecular Foundry Ceremonial GroundbreakingLawren
ce Berkeley National LaboratoryJanuary 30,
2004(l-r, Congressman Mike Honda, Paul
Alivisatos, Patricia Dehmer, Sean Randolph,
Charles Shank)
Center for Nanophase Materials Sciences
Ceremonial GroundbreakingOak Ridge National
Laboratory, July 18, 2003(l-r, Raymond Orbach,
Senator Lamar Alexander, Secretary of Energy
Spencer Abraham, Bill Madia)